2-prop-2-enoyloxynaphthalene-1-sulfonic acid

C13H10O5S — CID 19032205

IUPAC2-prop-2-enoyloxynaphthalene-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C13H10O5S/c1-2-12(14)18-11-8-7-9-5-3-4-6-10(9)13(11)19(15,16)17/h2-8H,1H2,(H,15,16,17)
InChIKeyYYIOIHBNJMVSBH-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.18
Rot. Bonds3

About 2-prop-2-enoyloxynaphthalene-1-sulfonic acid

2-prop-2-enoyloxynaphthalene-1-sulfonic acid (PubChem CID 19032205) has the molecular formula C13H10O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-prop-2-enoyloxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-prop-2-enoyloxynaphthalene-1-sulfonic acid
PubChem CID19032205
Molecular FormulaC13H10O5S
Molecular Weight278.29 g/mol
Exact Mass278.02
IUPAC Name2-prop-2-enoyloxynaphthalene-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C13H10O5S/c1-2-12(14)18-11-8-7-9-5-3-4-6-10(9)13(11)19(15,16)17/h2-8H,1H2,(H,15,16,17)
InChIKeyYYIOIHBNJMVSBH-UHFFFAOYSA-N
XLogP2.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl prop-2-enoate
CID 10192638
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
2-ethenylnaphthalene-1-sulfonic acid
CID 22239218
2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid
CID 139692859
2-(2-aminoethoxy)naphthalene-1-sulfonic acid
CID 139785421
2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 172802950
2-sulfanylnaphthalene-1-sulfonic acid
CID 23287460
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
benzo[f]phosphinolin-3-yl prop-2-enoate
CID 162718801
phenyl prop-2-enoate;triphenylene
CID 159225619
CID 87562735
CID 87562735
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxynaphthalene-1-sulfonic acid?
The IUPAC name of 2-prop-2-enoyloxynaphthalene-1-sulfonic acid (CID 19032205) is 2-prop-2-enoyloxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-prop-2-enoyloxynaphthalene-1-sulfonic acid?
The canonical SMILES for 2-prop-2-enoyloxynaphthalene-1-sulfonic acid is C=CC(=O)Oc1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-prop-2-enoyloxynaphthalene-1-sulfonic acid?
The InChIKey is YYIOIHBNJMVSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S/c1-2-12(14)18-11-8-7-9-5-3-4-6-10(9)13(11)19(15,16)17/h2-8H,1H2,(H,15,16,17).
What are the key properties of 2-prop-2-enoyloxynaphthalene-1-sulfonic acid?
2-prop-2-enoyloxynaphthalene-1-sulfonic acid has a molecular weight of 278.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 19032205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).